Dear Edward,
mapmask works greatly! Thanks, also to Tassos who pointed it out in a
private post. I added my PDB file to mapmask and used the 'border 5'
command in mapmask.
Best,
Tim
On 02/01/2014 08:37 PM, Edward A. Berry wrote:
> You can use extend (now mapmask) to extend a map containing at least the
> ASU to arbitrary dimensions
> #--------------------------------
> fft \
> hklin in5s.mtz \
> mapout temp.map \
> <<EOF-fft
> TITLE fft map
> RESO $LORES $HIRES
> LABIN F1=FP F2=FC PHI=PHIC
> SCALE F1 2.0 0.0
> SCALE F2 1.0 0.0
> FILLIN
> #fftspacegroup 1
> GRID 280 340 456
> EOF-fft
> #--------------------------------
> #2.MAPMASK
> mapmask MAPIN temp.map MAPOUT in51.map << END-extend
> xyzlim 0 281 0 341 0 114
> END-extend
> #--------------------------------
> eab
>
> Tim Gruene wrote:
>> Dear all,
>>
>> does anyone now of an alternative to fft? I would like to create a map
>> that I can read into mapman to sum the density sphere-wise around a set
>> of atoms. Some of them sit on special positions at the edge of the unit
>> cell and if I understand the man-page of fft correctly, it cannot extent
>> the map beyond the unit cell:
>>
>> "It is essential that <xmin> greater or equal to 0, and <xmax> is less
>> than NX and so on."
>>
>> Best wishes,
>> Tim
>>
>>
>
--
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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